| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3594037
Max Phase: Preclinical
Molecular Formula: C25H19NO6
Molecular Weight: 429.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Oc1ccc2c(=O)c(-c3ccc(NC(=O)COc4ccccc4)cc3)coc2c1
Standard InChI: InChI=1S/C25H19NO6/c1-16(27)32-20-11-12-21-23(13-20)31-14-22(25(21)29)17-7-9-18(10-8-17)26-24(28)15-30-19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,26,28)
Standard InChI Key: PGGOXBZKHUXDGT-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Cholesteryl ester transfer protein 233 Activities
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Syrian golden hamster 1610 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 429.43 | Molecular Weight (Monoisotopic): 429.1212 | AlogP: 4.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -0.48 |
References
| 1. Wang W, He Y, Xu P, You Q, Xiao H, Xiang H.. (2015) Synthesis and biological evaluation of isoflavone amide derivatives with antihyperlipidemic and preadipocyte antiproliferative activities., 23 (15): [PMID:26145818] [10.1016/j.bmc.2015.06.032] |
Source
Source(1):